444124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 26 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 -1 7 -1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 19 20 21 21 22 22 23 24 24 25 26 26 27 28 28 28 29 30 30 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 6 7 42 78 42 43 79 43 10 12 13 15 19 22 27 29 11 20 14 18 14 24 16 23 32 17 26 17 28 34 35 44 45 20 21 46 25 33 23 25 47 29 48 37 27 49 30 38 50 51 31 31 36 39 52 53 54 40 55 56 57 58 59 42 60 61 41 62 63 64 65 66 67 68 69 70 71 72 43 73 74 75 76 77 6 6 1 1 2 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 8.8575 7.9909 6.5959 2.4934 3.5422 8.8626 8.8953 7.428 10.3609 8.0799 8.3741 9.6779 8.1126 9.3512 9.6779 8.4067 9.3839 7.7814 6.8742 7.1356 5.9297 6.8742 7.1682 10.6223 5.9297 10.655 10.9475 7.8181 10.9148 11.8608 11.8608 9.9268 5.1339 9.9766 8.1825 12.6593 5.1338 8.2239 12.6565 4.2116 13.5799 7.5898 3.4157 7.2652 7.3534 6.6972 6.732 11.0588 11.0848 7.3878 7.3037 10.4338 10.2836 9.4198 5.5893 4.7986 9.4773 10.3442 10.476 8.6986 8.6105 12.2057 12.9968 4.7584 4.6404 5.5092 7.6572 8.4755 8.7905 13.032 13.1499 12.281 3.7562 4.5468 13.822 14.1506 13.3377 7.6235 2 -1.1532 5.2169 4.1902 -0.1996 1.1788 0.2103 -2.4628 -1.1262 -1.1262 0.8295 1.774 0.8623 -3.0821 1.774 -3.0494 -3.9938 -3.9938 2.5794 -0.3763 0.5681 -0.6377 -1.8762 -2.788 0.5681 -1.6147 -2.788 -1.8435 -4.8023 -0.3436 -1.5821 -0.6051 2.5917 -0.0322 -4.7992 3.4954 -2.1841 -2.2202 -5.7162 0.0005 -0.4187 -1.7936 4.3008 0.1869 2.923 2.1308 1.0065 -3.2286 1.0084 -3.2348 -4.3558 -5.1484 2.2348 3.0987 2.9486 0.3885 0.4893 -5.1667 -5.2985 -4.4317 3.1519 3.944 -2.6068 -2.7042 -1.7268 -2.5956 -2.7136 -5.9678 -6.2829 -5.4646 -0.4928 0.376 0.4939 -0.8394 -0.9402 -2.3644 -1.5515 -1.2228 5.7162 0.1758 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 15 15 16 19 22 24 26 10 12 13 15 19 22 27 29 11 20 14 14 24 16 23 17 26 17 20 23 29 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800000000200000000000000000000162040800000000000000000000818000001E00000800000C08819E00028892081200A80324F24C00828020210220009821304498082072C09091844008648000C8C80798D9339E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-2-porphyrin-21,23-diidyl]propanoic acid;iron(2+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[8,13-diethyl-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-porphine-21,23-diid-2-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H38N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YZTICFPLOXKSQO-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 620.208591 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H36FeN4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 620.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3CC)C)C.[Fe+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3CC)C)C.[Fe+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 620.208591 43 0 0 0 0 0 0 0 2 4